REMARK  Name = BDB039805
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.164   1.927   1.116  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.654   2.748   0.813  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.454   0.745   1.375  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.854  -0.146   2.106  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.820   0.702   0.677  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.694  -0.306   1.003  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.806  -0.157   0.236  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.669   0.938  -0.595  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.732   1.227  -1.451  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.877   0.418  -1.444  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.009  -0.706  -0.603  0.00  0.00    +0.035 A 
ATOM     12  F   LIG    1        3.672   2.278  -2.281  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.933  -0.983   0.269  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.391   1.488  -0.312  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.174  -1.488  -0.602  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        6.188  -2.752   0.133  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        7.079  -1.415  -1.750  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -2.622   2.350   1.787  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -3.004   1.503   2.890  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -2.499   3.784   1.976  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -3.965   0.848  -0.120  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -3.773   2.106   0.456  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -4.494   3.216  -0.013  0.00  0.00    +0.032 A 
ATOM     24  C   LIG    1       -5.385   3.075  -1.076  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -5.550   1.831  -1.679  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -4.837   0.726  -1.210  0.00  0.00    +0.048 A 
BRANCH  21  27
ATOM     27  O   LIG    1       -3.234  -0.215   0.325  0.00  0.00    -0.487 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -3.366  -2.513  -0.341  0.00  0.00    +0.051 C 
ATOM     29  C   LIG    1       -3.969  -1.431   0.547  0.00  0.00    +0.167 C 
ATOM     30  C   LIG    1       -3.837  -1.812   2.018  0.00  0.00    +0.051 C 
ENDBRANCH  27  29
ENDBRANCH  21  27
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 6